Information card for entry 2242550

Structure parameters

• Chemical name: (2<i>E</i>)-3-(3-Bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H14 Br F O3
• Calculated formula: C17 H14 Br F O3
• SMILES: Brc1c(F)ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(3-bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Sheshadri, S. N.; Atioğlu, Zeliha; Akkurt, Mehmet; Veeraiah, M. K.; Quah, Ching Kheng; Chidan Kumar, C. S.; Siddaraju, B. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1063 - 1066
• a: 8.9212 ± 0.0012 Å
• b: 8.6601 ± 0.0011 Å
• c: 20.538 ± 0.003 Å
• α: 90°
• β: 96.896 ± 0.003°
• γ: 90°
• Cell volume: 1575.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes